[Pw_forum] How to calculate the properties of free OH

[Nicola Marzari]

One more comment - if you study an isolated molecule, you do not
need to use k-point sampling - the bands are perfectly flat for a
supercell that is large enough, and using just one k-points will
suffice. If anything, you can use Gamma, and if you use the Gamma
code exploit explicitly the fact that at Gamma the wavefunctions can be
chosen as real (speeding up your calculation, decreasing your memory.
Very relevant if you are doing molecular calculations in large systems).

Did anyone mention adding the affiliation :-) ?

				nicola

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Prof Nicola Marzari   Department of Materials Science and Engineering
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tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu